7Z6R

Psychrobacter arcticus ATPPRT (HisGZ) R56A mutant bound to ATP and PRPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	C 1 2 1
Unit cell lengths	102.155, 145.525, 93.812
Unit cell angles	90.00, 102.48, 90.00

Refinement procedure

Resolution	56.970 - 2.550
R-factor	0.2351
Rwork	0.233
R-free	0.27530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fu2
RMSD bond length	0.005
RMSD bond angle	1.374
Data reduction software	DIALS
Data scaling software	xia2 (3.4.2)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.970	56.990	2.590
High resolution limit [Å]	2.550	6.910	2.550
Rmerge	0.172	0.048	3.175
Rmeas	0.187	0.053	3.424
Rpim	0.073	0.021	1.274
Number of reflections	43754	2249	2121
<I/σ(I)>	10.9	43.9	0.8
Completeness [%]	99.9	100	99.3
Redundancy	6.5	6	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	8mg mL-1 protein (in 20mM Tris pH7, 50mM KCl, 10mM MgCl2, 2mM DTT, 0.5mM histidine) mixed in 1:1 ratio with precipitant solution (12% PEG3350, 100mM bicine pH8.5, 150mM SrCl2, 150mM KBr, 2% 1,6-hexanediol)